Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation

• Procedure to calculate thermodynamics property for liquid alloy is introduced.
• The entropy is well physically described and calculated without adjustable parameter.
• Thermodynamics property of Al–Fe alloy with non-ideal structure is well predicted.

To improve the quality of the predicted thermodynamic properties of liquid alloy containing ferromagnetic transition metal with a highly non-ideal structure, a procedure has been introduced based on ab initio molecular dynamics simulation. In the context of this approach, the thermodynamic properties are physically described and the thermodynamic quantities can be rigorously predicted. As an example, the thermodynamic properties of liquid Al–Fe alloys are calculated as a function of temperature and composition. It is found a good agreement between the calculated and experimental data for the enthalpy and entropy of mixing for liquid pure metal (Al, Fe) and alloys (Al–Fe). In addition, the procedure proposed in the present study can be extended to any multicomponent metal systems.

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